ChemSpider 2D Image | Methyl 2-[(2-pyrazinylcarbamothioyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate | C14H14N4O2S2

Methyl 2-[(2-pyrazinylcarbamothioyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

  • Molecular FormulaC14H14N4O2S2
  • Average mass334.417 Da
  • Monoisotopic mass334.055817 Da
  • ChemSpider ID840511

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-[(2-Pyrazinylcarbamothioyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophène-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
4H-Cyclopenta[b]thiophene-3-carboxylic acid, 5,6-dihydro-2-[[(2-pyrazinylamino)thioxomethyl]amino]-, methyl ester [ACD/Index Name]
Methyl 2-[(2-pyrazinylcarbamothioyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate [ACD/IUPAC Name]
Methyl-2-[(2-pyrazinylcarbamothioyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophen-3-carboxylat [German] [ACD/IUPAC Name]
2-(3-Pyrazin-2-yl-thioureido)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid methyl ester
701953-85-7 [RN]
methyl 2-(3-(pyrazin-2-yl)thioureido)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
methyl 2-[(pyrazin-2-ylcarbamothioyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
methyl 2-{[(2-pyrazinylamino)carbonothioyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
methyl 2-{[(pyrazin-2-ylamino)thioxomethyl]amino}-4,5,6-trihydrocyclopenta[2,1-b]thiophene-3-carboxylate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 526.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.1±3.0 kJ/mol
    Flash Point: 272.3±32.9 °C
    Index of Refraction: 1.761
    Molar Refractivity: 90.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.04
    ACD/LogD (pH 5.5): 3.35
    ACD/BCF (pH 5.5): 208.27
    ACD/KOC (pH 5.5): 1589.50
    ACD/LogD (pH 7.4): 3.35
    ACD/BCF (pH 7.4): 207.88
    ACD/KOC (pH 7.4): 1586.56
    Polar Surface Area: 136 Å2
    Polarizability: 36.0±0.5 10-24cm3
    Surface Tension: 84.8±3.0 dyne/cm
    Molar Volume: 220.6±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.15E-009  (Modified Grain method)
    Subcooled liquid VP: 1.47E-007 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  85.23
       log Kow used: 2.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1655 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.50E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.110E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.29  (KowWin est)
  Log Kaw used:  -11.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.866
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0820
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3965  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6626  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1210
   Biowin6 (MITI Non-Linear Model):   0.0314
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2894
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.96E-005 Pa (1.47E-007 mm Hg)
  Log Koa (Koawin est  ): 13.866
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.153 
       Octanol/air (Koa) model:  18 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.847 
       Mackay model           :  0.924 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.5924 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.634 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.886 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  142.6
      Log Koc:  2.154 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.063 (BCF = 11.56)
       log Kow used: 2.29 (estimated)

 Volatilization from Water:
    Henry LC:  6.5E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.647E+010  hours   (6.863E+008 days)
    Half-Life from Model Lake : 1.797E+011  hours   (7.487E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.62  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.52  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.08e-006       1.27         1000       
   Water     18.4            900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  0.106           8.1e+003     0          
     Persistence Time: 1.56e+003 hr

    Click to predict properties on the Chemicalize site


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